1-(3-hydroxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 860221
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(sc2)C)C)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H19N3O3S/c1-11-18-13(10-24-11)9-19(2)17(23)12-6-16(22)20(8-12)14-4-3-5-15(21)7-14/h3-5,7,10,12,21H,6,8-9H2,1-2H3
• InChIKey: HTENLBYTBQKKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-hydroxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-hydroxyphenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60425746
• LogD (pH = 7.4): 0.598695
• Log P: 0.6053239
• 摩尔折射率: 90.3541 cm^3
• 极化性: 34.68174 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4